# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 13:19:34 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: ~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNC(=O)c1cc(c(Cl)cc1NC2CCCCC2)[S](N)(=O)=O
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 J95  J95  ~{N}-butyl-4-chloranyl-2-(cyclohexylamino)-5-sulfamoyl-benzamide  ligand  51  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J95
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 J95  C12  C   CR16  0  -0.304   1.0292   0.9197   0.3795
 J95  C17  C   CH2   0  -0.453  -3.4128  -3.1605   0.9806
 J95  C18  C   CH2   0  -0.437  -4.8917  -3.4631   0.7619
 J95  C19  C   CH2   0  -0.433  -5.2376  -3.5318  -0.7221
 J95  C20  C   CH2   0  -0.439  -4.8246  -2.2517  -1.4409
 J95  N1   N   NC2   0  -0.876   1.0133   4.3006  -1.3086
 J95  C7   C   CR6   0  -0.187   0.2950   2.0798   0.1812
 J95  C9   C   CR16  0  -0.291  -1.7061   0.7307   0.0896
 J95  C21  C   CH2   0  -0.435  -3.3451  -1.9534  -1.2225
 J95  C11  C   CR6   0  -0.113   0.4442  -0.3337   0.4403
 J95  C10  C   CR6   0   0.408  -0.9736  -0.4493   0.3521
 J95  C8   C   CR6   0  -0.021  -1.0865   1.9520   0.0191
 J95  C25  C   CH2   0  -0.238   3.4823  -2.5645   0.1908
 J95  C26  C   CH2   0  -0.465   4.8479  -2.1165  -0.3033
 J95  C27  C   CH2   0  -0.423   5.8815  -3.2327  -0.2275
 J95  C28  C   CH3   0  -0.662   7.2511  -2.7920  -0.7239
 J95  C16  C   CH1   0  -0.067  -3.0106  -1.8728   0.2689
 J95  CL1  CL  CL    0  -0.095  -2.0739   3.3315  -0.3076
 J95  S4   S   S     0   1.365   1.1295   3.6368   0.1885
 J95  O6   O   OS    0  -0.655   2.5400   3.3562   0.4003
 J95  O5   O   OS    0  -0.656   0.4336   4.5350   1.0922
 J95  N14  N   NH1   0  -0.705  -1.5994  -1.6252   0.4931
 J95  C22  C   C     0   0.563   1.2982  -1.5412   0.6199
 J95  O23  O   O     0  -0.509   0.8975  -2.5382   1.2191
 J95  N24  N   NH1   0  -0.647   2.5261  -1.4796   0.0870
 J95  H1   H   HCR6  0   0.288   2.0992   1.0088   0.5112
 J95  H3   H   HCH2  0   0.224  -2.8080  -3.9894   0.5933
 J95  H4   H   HCH2  0   0.236  -5.1528  -4.4001   1.2584
 J95  H5   H   HCH2  0   0.217  -5.4933  -2.6815   1.2377
 J95  H6   H   HCH2  0   0.213  -4.7191  -4.3835  -1.1753
 J95  H7   H   HCH2  0   0.232  -6.3072  -3.7122  -0.8516
 J95  H8   H   HCH2  0   0.234  -5.0324  -2.3305  -2.5101
 J95  H9   H   HCH2  0   0.216  -5.4241  -1.4136  -1.0683
 J95  H10  H   HNC2  0   0.418   1.4526   3.7506  -2.0380
 J95  H11  H   HNC2  0   0.409   0.0777   4.5885  -1.5698
 J95  H12  H   HCR6  0   0.299  -2.7766   0.6874  -0.0437
 J95  H13  H   HCH2  0   0.221  -2.7361  -2.7475  -1.6677
 J95  H14  H   HCH2  0   0.240  -3.0642  -1.0232  -1.7236
 J95  H15  H   HCH2  0   0.232   3.1412  -3.4302  -0.3865
 J95  H16  H   HCH2  0   0.238   3.5490  -2.8839   1.2326
 J95  H17  H   HCH2  0   0.227   4.7662  -1.7686  -1.3386
 J95  H18  H   HCH2  0   0.231   5.1863  -1.2603   0.2886
 J95  H19  H   HCH2  0   0.219   5.9619  -3.5827   0.8058
 J95  H20  H   HCH2  0   0.219   5.5358  -4.0896  -0.8132
 J95  H21  H   HCH3  0   0.219   7.2096  -2.4710  -1.7661
 J95  H22  H   HCH3  0   0.219   7.6315  -1.9547  -0.1364
 J95  H23  H   HCH3  0   0.230   7.9781  -3.6012  -0.6553
 J95  H24  H   HCH1  0   0.236  -3.5895  -1.0579   0.7191
 J95  H25  H   HNH1  0   0.405  -1.0165  -2.4189   0.7191
 J95  H26  H   HNH1  0   0.408   2.7408  -0.7381  -0.5603
 J95  H2   H   HCH2  0   0.246  -3.1937  -3.0749   2.0477

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 J95  O6   S4   double    1.454  0.020  1.454
 J95  CL1  C8   single    1.728  0.020  1.728
 J95  S4   N1   single    1.642  0.020  1.642
 J95  S4   O5   double    1.452  0.020  1.452
 J95  S4   C7   single    1.766  0.020  1.766
 J95  C7   C8   aromatic  1.397  0.020  1.397
 J95  C7   C12  aromatic  1.387  0.020  1.387
 J95  C8   C9   aromatic  1.371  0.020  1.371
 J95  C28  C27  single    1.522  0.020  1.522
 J95  C17  C18  single    1.525  0.020  1.525
 J95  C17  C16  single    1.525  0.020  1.525
 J95  C18  C19  single    1.525  0.020  1.525
 J95  C9   C10  aromatic  1.414  0.020  1.414
 J95  C12  C11  aromatic  1.385  0.020  1.385
 J95  C27  C26  single    1.523  0.020  1.523
 J95  C11  C10  aromatic  1.425  0.020  1.425
 J95  C11  C22  single    1.490  0.020  1.490
 J95  C10  N14  single    1.339  0.020  1.339
 J95  O23  C22  double    1.230  0.020  1.230
 J95  C19  C20  single    1.525  0.020  1.525
 J95  C22  N24  single    1.340  0.020  1.340
 J95  N14  C16  single    1.450  0.020  1.450
 J95  C16  C21  single    1.531  0.020  1.531
 J95  C26  C25  single    1.520  0.020  1.520
 J95  N24  C25  single    1.450  0.020  1.450
 J95  C21  C20  single    1.525  0.020  1.525
 J95  C12  H1   single    0.930  0.020  1.080
 J95  C17  H2   single    0.970  0.020  1.090
 J95  C17  H3   single    0.970  0.020  1.090
 J95  C18  H4   single    0.970  0.020  1.090
 J95  C18  H5   single    0.970  0.020  1.090
 J95  C19  H6   single    0.970  0.020  1.090
 J95  C19  H7   single    0.970  0.020  1.090
 J95  C20  H8   single    0.970  0.020  1.090
 J95  C20  H9   single    0.970  0.020  1.090
 J95  N1   H10  single    0.890  0.020  1.040
 J95  N1   H11  single    0.890  0.020  1.040
 J95  C9   H12  single    0.930  0.020  1.080
 J95  C21  H13  single    0.970  0.020  1.090
 J95  C21  H14  single    0.970  0.020  1.090
 J95  C25  H15  single    0.970  0.020  1.090
 J95  C25  H16  single    0.970  0.020  1.090
 J95  C26  H17  single    0.970  0.020  1.090
 J95  C26  H18  single    0.970  0.020  1.090
 J95  C27  H19  single    0.970  0.020  1.090
 J95  C27  H20  single    0.970  0.020  1.090
 J95  C28  H21  single    0.970  0.020  1.090
 J95  C28  H22  single    0.970  0.020  1.090
 J95  C28  H23  single    0.970  0.020  1.090
 J95  C16  H24  single    0.970  0.020  1.090
 J95  N14  H25  single    0.860  0.020  1.020
 J95  N24  H26  single    0.860  0.020  1.020

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 J95  H1   C12  C11  119.15  3.000
 J95  H1   C12  C7   118.17  3.000
 J95  C11  C12  C7   122.67  3.000
 J95  H3   C17  H2   107.07  3.000
 J95  H3   C17  C16  109.14  3.000
 J95  H2   C17  C16  109.68  3.000
 J95  H3   C17  C18  109.51  3.000
 J95  H2   C17  C18  110.48  3.000
 J95  C16  C17  C18  110.87  3.000
 J95  H5   C18  H4   106.47  3.000
 J95  H5   C18  C19  109.29  3.000
 J95  H4   C18  C19  110.46  3.000
 J95  H5   C18  C17  109.19  3.000
 J95  H4   C18  C17  109.69  3.000
 J95  C19  C18  C17  111.61  3.000
 J95  H7   C19  H6   106.62  3.000
 J95  H7   C19  C20  110.36  3.000
 J95  H6   C19  C20  109.24  3.000
 J95  H7   C19  C18  110.17  3.000
 J95  H6   C19  C18  109.28  3.000
 J95  C20  C19  C18  111.06  3.000
 J95  H9   C20  H8   106.50  3.000
 J95  H9   C20  C21  109.42  3.000
 J95  H8   C20  C21  109.81  3.000
 J95  H9   C20  C19  109.49  3.000
 J95  H8   C20  C19  110.45  3.000
 J95  C21  C20  C19  111.06  3.000
 J95  H11  N1   H10  111.65  3.000
 J95  H11  N1   S4   114.54  3.000
 J95  H10  N1   S4   113.96  3.000
 J95  S4   C7   C8   123.25  3.000
 J95  C8   C7   C12  117.61  3.000
 J95  S4   C7   C12  119.11  3.000
 J95  H12  C9   C8   118.52  3.000
 J95  H12  C9   C10  120.22  3.000
 J95  C8   C9   C10  121.26  3.000
 J95  H14  C21  H13  106.72  3.000
 J95  H14  C21  C16  110.22  3.000
 J95  H13  C21  C16  108.22  3.000
 J95  H14  C21  C20  110.49  3.000
 J95  H13  C21  C20  109.84  3.000
 J95  C16  C21  C20  111.22  3.000
 J95  C22  C11  C10  120.79  3.000
 J95  C22  C11  C12  119.79  3.000
 J95  C10  C11  C12  119.41  3.000
 J95  N14  C10  C11  121.97  3.000
 J95  N14  C10  C9   120.68  3.000
 J95  C11  C10  C9   117.34  3.000
 J95  CL1  C8   C9   117.56  3.000
 J95  C9   C8   C7   121.50  3.000
 J95  CL1  C8   C7   120.94  3.000
 J95  H16  C25  H15  106.91  3.000
 J95  H16  C25  N24  109.12  3.000
 J95  H15  C25  N24  110.39  3.000
 J95  H16  C25  C26  109.98  3.000
 J95  H15  C25  C26  109.97  3.000
 J95  N24  C25  C26  110.41  3.000
 J95  H18  C26  H17  106.61  3.000
 J95  H18  C26  C27  109.67  3.000
 J95  H17  C26  C27  109.30  3.000
 J95  H18  C26  C25  109.42  3.000
 J95  H17  C26  C25  109.51  3.000
 J95  C27  C26  C25  112.18  3.000
 J95  H20  C27  H19  106.16  3.000
 J95  H20  C27  C28  109.66  3.000
 J95  H19  C27  C28  109.55  3.000
 J95  H20  C27  C26  109.44  3.000
 J95  H19  C27  C26  109.36  3.000
 J95  C28  C27  C26  112.47  3.000
 J95  H23  C28  H22  107.66  3.000
 J95  H23  C28  H21  107.69  3.000
 J95  H22  C28  H21  107.56  3.000
 J95  H23  C28  C27  111.39  3.000
 J95  H22  C28  C27  111.11  3.000
 J95  H21  C28  C27  111.25  3.000
 J95  H24  C16  N14  108.87  3.000
 J95  H24  C16  C21  108.90  3.000
 J95  N14  C16  C21  111.86  3.000
 J95  H24  C16  C17  107.26  3.000
 J95  C21  C16  C17  110.65  3.000
 J95  N14  C16  C17  109.18  3.000
 J95  O5   S4   O6   119.59  3.000
 J95  O5   S4   C7   108.75  3.000
 J95  O6   S4   C7   106.79  3.000
 J95  C7   S4   N1   108.61  3.000
 J95  O5   S4   N1   106.47  3.000
 J95  O6   S4   N1   106.23  3.000
 J95  H25  N14  C16  117.51  3.000
 J95  H25  N14  C10  116.33  3.000
 J95  C16  N14  C10  126.03  3.000
 J95  N24  C22  O23  121.97  3.000
 J95  N24  C22  C11  116.11  3.000
 J95  O23  C22  C11  121.92  3.000
 J95  H26  N24  C22  118.99  3.000
 J95  H26  N24  C25  117.14  3.000
 J95  C22  N24  C25  122.79  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 J95  CONST_01  C9   C8   C7   C12     0.00   0.0  0
 J95  CONST_02  C9   C10  C11  C12     0.00   0.0  0
 J95  CONST_03  C10  C9   C8   C7      0.00   0.0  0
 J95  CONST_04  C10  C11  C12  C7      0.00   0.0  0
 J95  CONST_05  C8   C7   C12  C11     0.00   0.0  0
 J95  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 J95  CONST_07  CL1  C8   C7   C12   180.00   0.0  0
 J95  CONST_08  N14  C10  C11  C12   180.00   0.0  0
 J95  CONST_09  C22  C11  C12  C7    180.00   0.0  0
 J95  CONST_10  S4   C7   C8   C9    180.00   0.0  0
 J95  CONST_11  C22  C11  C10  C9    180.00   0.0  0
 J95  CONST_12  S4   C7   C12  C11   180.00   0.0  0
 J95  CONST_13  CL1  C8   C9   C10   180.00   0.0  0
 J95  CONST_14  N14  C10  C9   C8    180.00   0.0  0
 J95  CONST_15  C16  N14  C10  C9      0.00   0.0  0
 J95  CONST_16  C16  N14  C10  C11   180.00   0.0  0
 J95  CONST_17  H12  C9   C8   C7    180.00   0.0  0
 J95  CONST_18  H1   C12  C11  C10   180.00   0.0  0
 J95  CONST_19  H25  N14  C10  C9    180.00   0.0  0
 J95  CONST_20  C25  N24  C22  C11   180.00   0.0  0
 J95  CONST_21  H26  N24  C22  C11     0.00   0.0  0
 J95  CONST_22  O23  C22  N24  C25     0.00   0.0  0
 J95  Var_01    C20  C19  C18  C17   -55.30  30.0  1
 J95  Var_02    C21  C20  C19  C18    55.18  30.0  1
 J95  Var_03    C16  C17  C18  C19    55.87  30.0  1
 J95  Var_04    C16  C21  C20  C19   -56.04  30.0  1
 J95  Var_05    O6   S4   C7   C12     0.88  30.0  3
 J95  Var_06    O23  C22  C11  C12   148.78  30.0  2
 J95  Var_07    H10  N1   S4   C7    -62.03  30.0  3
 J95  Var_08    C28  C27  C26  C25   179.87  30.0  1
 J95  Var_09    C22  N24  C25  C26  -170.63  30.0  2
 J95  Var_10    N24  C25  C26  C27  -179.32  30.0  3
 J95  Var_11    H21  C28  C27  C26   -60.24  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 J95  chir_01  C16  C17  N14  C21  negativ

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 J95  plan-1  C12  0.020
 J95  plan-1  C7   0.020
 J95  plan-1  C9   0.020
 J95  plan-1  C11  0.020
 J95  plan-1  C10  0.020
 J95  plan-1  C8   0.020
 J95  plan-1  CL1  0.020
 J95  plan-1  S4   0.020
 J95  plan-1  N14  0.020
 J95  plan-1  C22  0.020
 J95  plan-1  H1   0.020
 J95  plan-1  H12  0.020
 J95  plan-2  C10  0.020
 J95  plan-2  C16  0.020
 J95  plan-2  N14  0.020
 J95  plan-2  H25  0.020
 J95  plan-3  C11  0.020
 J95  plan-3  C25  0.020
 J95  plan-3  C22  0.020
 J95  plan-3  O23  0.020
 J95  plan-3  N24  0.020
 J95  plan-3  H26  0.020

